(3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl)methyl acetate

C9H13NO3S — CID 21161699

IUPAC(3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl)methyl acetate
SMILESCC(=O)OCC1(C)CN2C(=O)CC2S1
InChIInChI=1S/C9H13NO3S/c1-6(11)13-5-9(2)4-10-7(12)3-8(10)14-9/h8H,3-5H2,1-2H3
InChIKeyABZXBQPVOHYOIT-UHFFFAOYSA-N
MW215.27 g/mol
LogP0.61
Rot. Bonds2

About (3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl)methyl acetate

(3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl)methyl acetate (PubChem CID 21161699) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is (3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl)methyl acetate.

Molecular Properties

Compound Name(3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl)methyl acetate
PubChem CID21161699
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name(3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl)methyl acetate
SMILESCC(=O)OCC1(C)CN2C(=O)CC2S1
InChIInChI=1S/C9H13NO3S/c1-6(11)13-5-9(2)4-10-7(12)3-8(10)14-9/h8H,3-5H2,1-2H3
InChIKeyABZXBQPVOHYOIT-UHFFFAOYSA-N
XLogP0.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl)methyl acetate?
The IUPAC name of (3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl)methyl acetate (CID 21161699) is (3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl)methyl acetate.
What is the SMILES notation for (3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl)methyl acetate?
The canonical SMILES for (3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl)methyl acetate is CC(=O)OCC1(C)CN2C(=O)CC2S1.
What is the InChIKey of (3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl)methyl acetate?
The InChIKey is ABZXBQPVOHYOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-6(11)13-5-9(2)4-10-7(12)3-8(10)14-9/h8H,3-5H2,1-2H3.
What are the key properties of (3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl)methyl acetate?
(3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl)methyl acetate has a molecular weight of 215.27 g/mol, XLogP of 0.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl)methyl acetate is sourced from PubChem (CID 21161699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).